1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 304034
• 分子式: C21H24O10
• 平均质量: 436.40926
• 单一同位素质量: 436.13694697
• SMILES: c1(cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: GSTCPEBQYSOEHV-QNDFHXLGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
• 别名: p-Phlorizin; Trilobatin

登记号

• CAS号: 4192-90-9

理论计算性质

• Acid pKa: 8.749097
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): 1.6272296
• LogD (pH = 7.4): 1.6084553
• Log P: 1.6274724
• 摩尔折射率: 105.8517 cm^3
• 极化性: 41.6714 Å^3
• 极化表面积: 177.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 99.0